
 CHEMBL3729372

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.7908    2.8411   -0.2636 C   0  0  0  0  0
    2.2418    2.8724    0.1805 C   0  0  0  0  0
    3.0141    1.9475   -0.6517 N   0  0  0  0  0
    4.6483    1.7334   -0.3072 S   0  0  0  0  0
    4.7854    1.5779    1.1231 O   0  0  0  0  0
    5.1382    0.7717   -1.2651 O   0  0  0  0  0
    5.4977    3.1613   -0.6823 C   0  0  0  0  0
    6.7982    3.4814   -0.3675 C   0  0  0  0  0
    7.7845    2.7660    0.2395 N   0  0  0  0  0
    8.9078    3.3874    0.3985 C   0  0  0  0  0
    9.1922    4.8111    0.0696 C   0  0  0  0  0
    8.1924    5.5296   -0.4931 C   0  0  0  0  0
    6.9877    4.8112   -0.7945 N   0  0  0  0  0
    5.9022    5.2258   -1.5211 N   0  0  0  0  0
    5.0211    4.2335   -1.4305 C   0  0  0  0  0
    8.3149    6.8798   -0.8527 N   0  0  0  0  0
    7.3755    7.9373   -0.7141 C   0  0  0  0  0
    7.6096    9.1704   -1.3723 C   0  0  0  0  0
    6.6122   10.1648   -1.3768 C   0  0  0  0  0
    5.4088    9.9570   -0.7187 C   0  0  0  0  0
    5.1797    8.7823   -0.0257 C   0  0  0  0  0
    6.1614    7.7872   -0.0178 C   0  0  0  0  0
    4.4616   10.9031   -0.7521 F   0  0  0  0  0
    8.8878    9.4488   -2.1168 C   0  0  0  0  0
   10.5735    5.2702    0.3358 C   0  0  0  0  0
   11.4586    4.9420   -0.4504 O   0  0  0  0  0
   10.8338    5.8018    1.5933 N   0  0  0  0  0
   11.9037    5.1376    2.3327 C   0  0  0  0  0
   12.5081    5.9619    3.4633 C   0  0  0  0  0
   11.5189    6.8250    4.2627 C   0  0  0  0  0
   10.4918    7.4902    3.3367 C   0  0  0  0  0
    9.8291    6.4959    2.3918 C   0  0  0  0  0
   10.8358    6.1726    5.4580 C   0  0  0  0  0
   10.2876    4.8821    5.4346 C   0  0  0  0  0
    9.6023    4.3770    6.5445 C   0  0  0  0  0
    9.4674    5.1551    7.6862 C   0  0  0  0  0
   10.0070    6.4306    7.7425 C   0  0  0  0  0
   10.6848    6.9372    6.6328 C   0  0  0  0  0
    8.8012    4.6717    8.7425 F   0  0  0  0  0
    0.1952    3.5426    0.3286 H   0  0  0  0  0
    0.3650    1.8397   -0.1434 H   0  0  0  0  0
    0.6978    3.1201   -1.3188 H   0  0  0  0  0
    2.3077    2.5825    1.2334 H   0  0  0  0  0
    2.6232    3.8911    0.0723 H   0  0  0  0  0
    2.8214    1.9186   -1.6510 H   0  0  0  0  0
    9.7500    2.8308    0.8456 H   0  0  0  0  0
    4.0625    4.3541   -1.9175 H   0  0  0  0  0
    9.2720    7.2192   -0.8943 H   0  0  0  0  0
    6.7575   11.1029   -1.9054 H   0  0  0  0  0
    4.2348    8.6335    0.4861 H   0  0  0  0  0
    5.9411    6.8797    0.5353 H   0  0  0  0  0
    8.9731   10.5100   -2.3763 H   0  0  0  0  0
    8.9242    8.8654   -3.0410 H   0  0  0  0  0
    9.7566    9.2120   -1.4941 H   0  0  0  0  0
   12.7004    4.8299    1.6449 H   0  0  0  0  0
   11.4807    4.2056    2.7237 H   0  0  0  0  0
   13.0901    5.3109    4.1273 H   0  0  0  0  0
   13.2328    6.6456    2.9997 H   0  0  0  0  0
   12.1355    7.6328    4.6850 H   0  0  0  0  0
    9.7276    8.0264    3.9116 H   0  0  0  0  0
   11.0155    8.2443    2.7327 H   0  0  0  0  0
    9.2263    5.7534    2.9234 H   0  0  0  0  0
    9.1592    7.0486    1.7283 H   0  0  0  0  0
   10.3575    4.2495    4.5573 H   0  0  0  0  0
    9.1643    3.3837    6.5210 H   0  0  0  0  0
    9.8906    7.0263    8.6420 H   0  0  0  0  0
   11.0892    7.9467    6.6880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
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 12 16  1  0  0  0
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 15 47  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 24 52  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
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 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
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 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729372

>  <PubChem CID>
53379325

>  <Formula>
C27H28F2N6O3S

>  <Molecular Weight>
554.617000

>  <IUPAC Name>
N-ethyl-7-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)F)C)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCNS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)F)C)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H28F2N6O3S/c1-3-32-39(37,38)24-16-31-35-25(33-23-9-8-21(29)14-17(23)2)22(15-30-26(24)35)27(36)34-12-10-19(11-13-34)18-4-6-20(28)7-5-18/h4-9,14-16,19,32-33H,3,10-13H2,1-2H3

>  <InChI Key>
KNNSYKGPBQCOCI-UHFFFAOYSA-N

